methyl (3aS,8bR)-2-oxo-7-(trifluoromethyl)-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate

C14H11F3O4 — CID 89472203

IUPACmethyl (3aS,8bR)-2-oxo-7-(trifluoromethyl)-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
SMILESCOC(=O)[C@@]12CC(=O)O[C@@H]1c1cc(C(F)(F)F)ccc1C2
InChIInChI=1S/C14H11F3O4/c1-20-12(19)13-5-7-2-3-8(14(15,16)17)4-9(7)11(13)21-10(18)6-13/h2-4,11H,5-6H2,1H3/t11-,13+/m1/s1
InChIKeyXJCUXRBHFOCJAJ-YPMHNXCESA-N
MW300.23 g/mol
LogP2.41
Rot. Bonds1

About methyl (3aS,8bR)-2-oxo-7-(trifluoromethyl)-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate

methyl (3aS,8bR)-2-oxo-7-(trifluoromethyl)-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate (PubChem CID 89472203) has the molecular formula C14H11F3O4 and a molecular weight of 300.23 g/mol. Its IUPAC name is methyl (3aS,8bR)-2-oxo-7-(trifluoromethyl)-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,8bR)-2-oxo-7-(trifluoromethyl)-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
PubChem CID89472203
Molecular FormulaC14H11F3O4
Molecular Weight300.23 g/mol
Exact Mass300.06
IUPAC Namemethyl (3aS,8bR)-2-oxo-7-(trifluoromethyl)-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
SMILESCOC(=O)[C@@]12CC(=O)O[C@@H]1c1cc(C(F)(F)F)ccc1C2
InChIInChI=1S/C14H11F3O4/c1-20-12(19)13-5-7-2-3-8(14(15,16)17)4-9(7)11(13)21-10(18)6-13/h2-4,11H,5-6H2,1H3/t11-,13+/m1/s1
InChIKeyXJCUXRBHFOCJAJ-YPMHNXCESA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,8bR)-2-oxo-7-(trifluoromethyl)-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate?
The IUPAC name of methyl (3aS,8bR)-2-oxo-7-(trifluoromethyl)-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate (CID 89472203) is methyl (3aS,8bR)-2-oxo-7-(trifluoromethyl)-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate.
What is the SMILES notation for methyl (3aS,8bR)-2-oxo-7-(trifluoromethyl)-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate?
The canonical SMILES for methyl (3aS,8bR)-2-oxo-7-(trifluoromethyl)-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate is COC(=O)[C@@]12CC(=O)O[C@@H]1c1cc(C(F)(F)F)ccc1C2.
What is the InChIKey of methyl (3aS,8bR)-2-oxo-7-(trifluoromethyl)-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate?
The InChIKey is XJCUXRBHFOCJAJ-YPMHNXCESA-N. The full InChI is InChI=1S/C14H11F3O4/c1-20-12(19)13-5-7-2-3-8(14(15,16)17)4-9(7)11(13)21-10(18)6-13/h2-4,11H,5-6H2,1H3/t11-,13+/m1/s1.
What are the key properties of methyl (3aS,8bR)-2-oxo-7-(trifluoromethyl)-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate?
methyl (3aS,8bR)-2-oxo-7-(trifluoromethyl)-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate has a molecular weight of 300.23 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,8bR)-2-oxo-7-(trifluoromethyl)-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate is sourced from PubChem (CID 89472203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).